Journal of Physical Chemistry Letters

Papers
(The TQCC of Journal of Physical Chemistry Letters is 12. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-02-01 to 2024-02-01.)
ArticleCitations
Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation322
Highly Efficient Blue Emission from Self-Trapped Excitons in Stable Sb3+-Doped Cs2NaInCl6 Double Perovskites250
Quantum Chemistry in the Age of Machine Learning249
The Bending Mode of Water: A Powerful Probe for Hydrogen Bond Structure of Aqueous Systems166
Temperature-Dependent Optical Band Gap in CsPbBr3, MAPbBr3, and FAPbBr3 Single Crystals165
Strong Electric Field Observed at the Interface of Aqueous Microdroplets151
Unraveling the Near-Unity Narrow-Band Green Emission in Zero-Dimensional Mn2+-Based Metal Halides: A Case Study of (C10H16N)2Zn1–xMn<141
Is the Rigidity of SARS-CoV-2 Spike Receptor-Binding Motif the Hallmark for Its Enhanced Infectivity? Insights from All-Atom Simulations140
Highly Efficient Self-Trapped Exciton Emission of a (MA)4Cu2Br6 Single Crystal131
Experimental Realization of Diffusion with Stochastic Resetting129
All-Inorganic Copper Halide as a Stable and Self-Absorption-Free X-ray Scintillator129
Tin versus Lead Redox Chemistry Modulates Charge Trapping and Self-Doping in Tin/Lead Iodide Perovskites124
High-Fidelity Potential Energy Surfaces for Gas-Phase and Gas–Surface Scattering Processes from Machine Learning123
Red-Emissive Carbon Quantum Dots for Nuclear Drug Delivery in Cancer Stem Cells123
Efficient Energy Transfer in Te4+-Doped Cs2ZrCl6 Vacancy-Ordered Perovskites and Ultrahigh Moisture Stability via A-Site Rb-Alloying Strategy122
Chiral Molecules and the Spin Selectivity Effect119
Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics114
In Silico Exploration of the Molecular Mechanism of Clinically Oriented Drugs for Possibly Inhibiting SARS-CoV-2’s Main Protease113
Highly Reproducible and Efficient FASnI3 Perovskite Solar Cells Fabricated with Volatilizable Reducing Solvent112
Critical Assessment of the Use of Excess Lead Iodide in Lead Halide Perovskite Solar Cells111
Polarons in Halide Perovskites: A Perspective104
Marangoni Effect-Driven Transfer and Compression at Three-Phase Interfaces for Highly Reproducible Nanoparticle Monolayers103
Theoretical Understanding of Structure–Property Relationships in Luminescence of Carbon Dots103
Tuning Transition Electric and Magnetic Dipole Moments: [7]Helicenes Showing Intense Circularly Polarized Luminescence102
Discovery of COVID-19 Inhibitors Targeting the SARS-CoV-2 Nsp13 Helicase101
Rethinking Metadynamics: From Bias Potentials to Probability Distributions101
Exciton Polarons in Two-Dimensional Hybrid Metal-Halide Perovskites97
The Quest for Highly Accurate Excitation Energies: A Computational Perspective97
Elucidating Stress–Strain Relations of ZrB12 from First-Principles Studies96
Deep Learning of Activation Energies95
Bulk Chiral Halide Perovskite Single Crystals for Active Circular Dichroism and Circularly Polarized Luminescence95
Understanding the Stability of MAPbBr3 versus MAPbI3: Suppression of Methylammonium Migration and Reduction of Halide Migration94
Spontaneous Enhanced Visible-Light-Driven Photocatalytic Water Splitting on Novel Type-II GaSe/CN and Ga2SSe/CN vdW Heterostructures93
On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations90
Inkjet-Printed Quantum Dot Color Conversion Films for High-Resolution and Full-Color Micro Light-Emitting Diode Displays90
The Bethe–Salpeter Equation Formalism: From Physics to Chemistry90
Simultaneous Enhancement and Modulation of Upconversion by Thermal Stimulation in Sc2Mo3O12 Crystals89
Comparing the Binding Interactions in the Receptor Binding Domains of SARS-CoV-2 and SARS-CoV88
Ultrafast Hole Transfer and Carrier Transport Controlled by Nanoscale-Phase Morphology in Nonfullerene Organic Solar Cells88
The Ground State Electronic Energy of Benzene88
Data-Driven Collective Variables for Enhanced Sampling87
Orbital Optimized Density Functional Theory for Electronic Excited States87
Ultra-Narrow-Band NIR Photomultiplication Organic Photodetectors Based on Charge Injection Narrowing87
Broadband Ultraviolet Self-Powered Photodetector Constructed on Exfoliated β-Ga2O3/CuI Core–Shell Microwire Heterojunction with Superior Reliability87
Highly Luminescent Zero-Dimensional Organic Copper Halides for X-ray Scintillation87
Synergistic Effect of Surface-Terminated Oxygen Vacancy and Single-Atom Catalysts on Defective MXenes for Efficient Nitrogen Fixation86
Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties85
Mechanistic Investigation of Biomass Oxidation Using Nickel Oxide Nanoparticles in a CO2-Saturated Electrolyte for Paired Electrolysis84
Self-Trapped Exciton Emission in a Zero-Dimensional (TMA)2SbCl5·DMF Single Crystal and Molecular Dynamics Simulation of Structural Stability83
Halide Perovskite Nanocrystal Photocatalysts for CO2 Reduction: Successes and Challenges81
Atom-Pair Catalysts Supported by N-Doped Graphene for the Nitrogen Reduction Reaction: d-Band Center-Based Descriptor80
Excitation-Dependent Triplet–Singlet Intensity from Organic Host–Guest Materials: Tunable Color, White-Light Emission, and Room-Temperature Phosphorescence79
High-Performance Deep Ultraviolet Photodetector Based on a One-Dimensional Lead-Free Halide Perovskite CsCu2I3 Film with High Stability79
Screening of Therapeutic Agents for COVID-19 Using Machine Learning and Ensemble Docking Studies77
Ultrafast Dynamics of Self-Trapped Excitons in Lead-Free Perovskite Nanocrystals76
Penta-BCN: A New Ternary Pentagonal Monolayer with Intrinsic Piezoelectricity76
Multiple Self-Trapped Emissions in the Lead-Free Halide Cs3Cu2I576
Lattice Oxygen Exchange in Rutile IrO2 during the Oxygen Evolution Reaction76
Pb-Based Perovskite Solar Cells and the Underlying Pollution behind Clean Energy: Dynamic Leaching of Toxic Substances from Discarded Perovskite Solar Cells76
Machine-Learning-Accelerated Catalytic Activity Predictions of Transition Metal Phthalocyanine Dual-Metal-Site Catalysts for CO2 Reduction76
Beryllene: A Promising Anode Material for Na- and K-Ion Batteries with Ultrafast Charge/Discharge and High Specific Capacity76
Near-Unity Red Mn2+ Photoluminescence Quantum Yield of Doped CsPbCl3 Nanocrystals with Cd Incorporation75
Beyond Impedance Spectroscopy of Perovskite Solar Cells: Insights from the Spectral Correlation of the Electrooptical Frequency Techniques75
Kobophenol A Inhibits Binding of Host ACE2 Receptor with Spike RBD Domain of SARS-CoV-2, a Lead Compound for Blocking COVID-1975
Ultrafast Excited-State Localization in Cs2AgBiBr6 Double Perovskite75
Highly Stable Red Quantum Dot Light-Emitting Diodes with Long T95 Operation Lifetimes75
Ultrafast Speed, Dark Current Suppression, and Self-Powered Enhancement in TiO2-Based Ultraviolet Photodetectors by Organic Layers and Ag Nanowires Regulation75
Strain and Charge Doping Fingerprints of the Strong Interaction between Monolayer MoS2 and Gold74
Repositioning of 8565 Existing Drugs for COVID-1973
Lead-Free Tin(IV)-Based Organic–Inorganic Metal Halide Hybrids with Excellent Stability and Blue-Broadband Emission73
Terahertz Wave Accelerates DNA Unwinding: A Molecular Dynamics Simulation Study70
In Situ Irradiated X-ray Photoelectron Spectroscopy Investigation on Electron Transfer Mechanism in S-Scheme Photocatalyst69
Highly Luminescent and Stable CsPbI3 Perovskite Nanocrystals with Sodium Dodecyl Sulfate Ligand Passivation for Red-Light-Emitting Diodes69
Mechanistic Study of IrO2 Dissolution during the Electrocatalytic Oxygen Evolution Reaction69
Modulation of Thermally Stable Photoluminescence in Cr3+-Based Near-Infrared Phosphors68
Grain Size Influences Activation Energy and Migration Pathways in MAPbBr3 Perovskite Solar Cells68
Realizing Tunable White Light Emission in Lead-Free Indium(III) Bromine Hybrid Single Crystals through Antimony(III) Cation Doping68
What Happens When Halide Perovskites Meet with Water?68
Effect of Perovskite Thickness on Electroluminescence and Solar Cell Conversion Efficiency67
Lattice Dynamics and Electron–Phonon Coupling in Lead-Free Cs2AgIn1–xBixCl6 Double Perovskite Nanocrystals67
The Origin of Mo2C Films for Surface-Enhanced Raman Scattering Analysis: Electromagnetic or Chemical Enhancement?67
Nanoconfined Fluids: What Can We Expect from Them?67
Screening a Suitable Mo Form Supported on Graphdiyne for Effectively Electrocatalytic N2 Reduction Reaction: From Atomic Catalyst to Cluster Catalyst67
Efficient and Stable Perovskite Solar Cells Enabled by Dicarboxylic Acid-Supported Perovskite Crystallization66
Hydropathy Patterning Complements Charge Patterning to Describe Conformational Preferences of Disordered Proteins66
Organic Room-Temperature Phosphorescent Materials: From Static to Dynamic66
Mechanisms of SARS-CoV-2 Evolution Revealing Vaccine-Resistant Mutations in Europe and America65
Facets and Defects in Perovskite Nanocrystals for Photocatalytic CO2 Reduction64
Theoretical Exploration of Electrochemical Nitrate Reduction Reaction Activities on Transition-Metal-Doped h-BP63
Descriptor-Based Design Principle for Two-Dimensional Single-Atom Catalysts: Carbon Dioxide Electroreduction63
The Origin of the Constant Phase Element62
Accurate Absolute and Relative Core-Level Binding Energies from GW62
Nuclear Quantum Effects Largely Influence Molecular Dissociation and Proton Transfer in Liquid Water under an Electric Field61
Bandgap Engineering of Lead-Free Double Perovskite Cs2AgInCl6 Nanocrystals via Cu2+-Doping61
Practical Deep-Learning Representation for Fast Heterogeneous Catalyst Screening61
Two Origins of Broadband Emission in Multilayered 2D Lead Iodide Perovskites60
Negative Capacitance and Inverted Hysteresis: Matching Features in Perovskite Solar Cells60
Accurate Computation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials60
Polaritonic Chemistry: Collective Strong Coupling Implies Strong Local Modification of Chemical Properties59
Dynamic Nuclear Polarization Enhancement of 200 at 21.15 T Enabled by 65 kHz Magic Angle Spinning59
Effect of Chiral Molecules on the Electron’s Spin Wavefunction at Interfaces59
Dynamics of Photogenerated Charge Carriers in Inorganic/Organic S-Scheme Heterojunctions59
Polariton Transitions in Femtosecond Transient Absorption Studies of Ultrastrong Light–Molecule Coupling59
Charge Carrier Recombination Dynamics of Two-Dimensional Lead Halide Perovskites59
Tuning the Catalytic Properties of UiO-66 Metal–Organic Frameworks: From Lewis to Defect-Induced Brønsted Acidity59
Facile Strategy for Facet Competition Management to Improve the Performance of Perovskite Single-Crystal X-ray Detectors58
Anomalous Octahedron Distortion of Bi-Alloyed Cs2AgInCl6 Crystal via XRD, Raman, Huang–Rhys Factor, and Photoluminescence58
Broadband Photoluminescence in 2D Organic–Inorganic Hybrid Perovskites: (C7H18N2)PbBr4 and (C9H22N2)PbBr458
Omicron BA.2 (B.1.1.529.2): High Potential for Becoming the Next Dominant Variant58
Negligible Effect of Vibrational Polaritons on Chemical Reaction Rates via the Density of States Pathway58
Lead-Free Metal Halide Perovskites and Perovskite Derivatives as an Environmentally Friendly Emitter for Light-Emitting Device Applications58
Decoding Asymptomatic COVID-19 Infection and Transmission58
Perovskite-Type 2D Materials for High-Performance Photodetectors58
Ultrastrong Red Circularly Polarized Luminescence Promoted from Chiral Transfer and Intermolecular Förster Resonance Energy Transfer in Ternary Chiral Emissive Nematic Liquid Crystals57
Slow Passivation and Inverted Hysteresis for Hybrid Tin Perovskite Solar Cells Attaining 13.5% via Sequential Deposition57
Mn Ion Dissolution Mechanism for Lithium-Ion Battery with LiMn2O4 Cathode: In Situ Ultraviolet–Visible Spectroscopy and Ab Initio Molecular Dynamics Simulations57
Structure of the SARS-CoV-2 Nsp1/5′-Untranslated Region Complex and Implications for Potential Therapeutic Targets, a Vaccine, and Virulence57
Origins of Visible and Near-Infrared Emissions in [Au25(SR)18] Nanoclusters56
Structure of Furin Protease Binding to SARS-CoV-2 Spike Glycoprotein and Implications for Potential Targets and Virulence56
Co-Doped Ni3N Nanosheets with Electron Redistribution as Bifunctional Electrocatalysts for Efficient Water Splitting56
Regulating Electronic Spin Moments of Single-Atom Catalyst Sites via Single-Atom Promoter Tuning on S-Vacancy MoS2 for Efficient Nitrogen Fixation56
A Symmetry-Breaking Phase in Two-Dimensional FeTe2 with Ferromagnetism above Room Temperature56
Are Radicals Formed During Anion-Exchange Membrane Fuel Cell Operation?56
Organics-Coated Nanoclays Further Promote Hydrate Formation Kinetics56
Reversible Luminescent Vapochromism of a Zero-Dimensional Sb3+-Doped Organic–Inorganic Hybrid55
Engineering Mechanical Compliance of an Organic Compound toward Flexible Crystal Lasing Media55
Contact Time of a Bouncing Nanodroplet55
Indentation Strengths of Zirconium Diboride: Intrinsic versus Extrinsic Mechanisms54
Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks54
Unveiling Mn2+ Dopant States in Two-Dimensional Halide Perovskite toward Highly Efficient Photoluminescence54
Machine Learning Force Fields: Recent Advances and Remaining Challenges54
Lead-Free Small-Bandgap Cs2CuSbCl6 Double Perovskite Nanocrystals54
One-Step Green Solvothermal Synthesis of Full-Color Carbon Quantum Dots Based on a Doping Strategy53
Defect-Related Broadband Emission in Two-Dimensional Lead Bromide Perovskite Microsheets53
Toward Quantitative Prediction of Fluorescence Quantum Efficiency by Combining Direct Vibrational Conversion and Surface Crossing: BODIPYs as an Example53
Reorganization of Interfacial Water by an Amphiphilic Cationic Surfactant Promotes CO2 Reduction53
Unveiling Potential Dependence in NO Electroreduction to Ammonia53
Two-Dimensional Boron Phosphide/MoGe2N4 van der Waals Heterostructure: A Promising Tunable Optoelectronic Material52
Extent of Shallow/Deep Trap States beyond the Conduction Band Minimum in Defect-Tolerant CsPbBr3 Perovskite Quantum Dot: Control over the Degree of Charge Carrier Recombination52
Structurally Tunable Two-Dimensional Layered Perovskites: From Confinement and Enhanced Charge Transport to Prolonged Hot Carrier Cooling Dynamics52
Charge-Carrier Trapping Dynamics in Bismuth-Doped Thin Films of MAPbBr3 Perovskite52
Mechanochemistry as a Green Route: Synthesis, Thermal Stability, and Postsynthetic Reversible Phase Transformation of Highly-Luminescent Cesium Copper Halides52
In Situ Growth of 3D/2D (CsPbBr3/CsPb2Br5) Perovskite Heterojunctions toward Optoelectronic Devices52
Zero-Dimensional Lead-Free FA3Bi2I9 Single Crystals for High-Performance X-ray Detection52
Quantum Effects in Chemical Reactions under Polaritonic Vibrational Strong Coupling52
Electro-Reforming Polyethylene Terephthalate Plastic to Co-Produce Valued Chemicals and Green Hydrogen52
Continuously Graded Quantum Dots: Synthesis, Applications in Quantum Dot Light-Emitting Diodes, and Perspectives52
Revealing the Hidden Sensitivity of Intrinsically Disordered Proteins to their Chemical Environment52
Electrically Conductive Coordination Polymers for Electronic and Optoelectronic Device Applications52
Aptamer Conjugated Gold Nanostar-Based Distance-Dependent Nanoparticle Surface Energy Transfer Spectroscopy for Ultrasensitive Detection and Inactivation of Corona Virus52
Computational Screening of High Activity and Selectivity TM/g-C3N4 Single-Atom Catalysts for Electrocatalytic Reduction of Nitrates to Ammonia51
Water-Stable Zero-Dimensional (C4H9)4NCuCl2 Single Crystal with Highly Efficient Broadband Green Emission51
Wrapping Up Hydrophobic Hydration: Locality Matters50
Data-Driven Photoluminescence Tuning in Eu2+-Doped Phosphors50
Design of a Graphene Nitrene Two-Dimensional Catalyst Heterostructure Providing a Well-Defined Site Accommodating One to Three Metals, with Application to CO2 Reduction Electrocatalysis for50
Interfacial Electronic Properties and Tunable Contact Types in Graphene/Janus MoGeSiN4 Heterostructures50
Confined Water’s Dielectric Constant Reduction Is Due to the Surrounding Low Dielectric Media and Not to Interfacial Molecular Ordering50
Energy-Funneling Process in Quasi-2D Perovskite Light-Emitting Diodes50
Novel Coronavirus Polymerase and Nucleotidyl-Transferase Structures: Potential to Target New Outbreaks50
Property-Oriented Material Design Based on a Data-Driven Machine Learning Technique50
Driving Forces and Routes for Aggregation-Induced Emission-Based Highly Luminescent Metal Nanocluster Assembly50
Low-Temperature Solution Synthesis of Black Phosphorus from Red Phosphorus: Crystallization Mechanism and Lithium Ion Battery Applications50
Surface Plasmon–Photon Coupling in Lanthanide-Doped Nanoparticles50
Role of Ions on the Surface-Bound Water Structure at the Silica/Water Interface: Identifying the Spectral Signature of Stability50
Optoelectronic Properties of Two-Dimensional Bromide Perovskites: Influences of Spacer Cations49
Divergent Adsorption-Dependent Luminescence of Amino-Functionalized Lanthanide Metal–Organic Frameworks for Highly Sensitive NO2 Sensors49
Diverse Transport Behaviors in Cyclo[18]carbon-Based Molecular Devices49
Dark Self-Healing-Mediated Negative Photoconductivity of a Lead-Free Cs3Bi2Cl9 Perovskite Single Crystal49
Generic Structural Relaxation in Supercooled Liquids48
Antithermal Quenching of Luminescence in Zero-Dimensional Hybrid Metal Halide Solids48
Tuning the Carrier Lifetime in Black Phosphorene through Family Atom Doping47
Origin of Luminescence in Sb3+- and Bi3+-Doped Cs2SnCl6 Perovskites: Excited State Relaxation and Spin–Orbit Coupling47
Toward Engineering of Solution Microenvironments for the CO2 Reduction Reaction: Unraveling pH and Voltage Effects from a Combined Density-Functional–Continuum Theory47
Improving Enzyme Catalytic Efficiency by Co-operative Vibrational Strong Coupling of Water47
Machine Learning Roadmap for Perovskite Photovoltaics47
Efficient and Stable MAPbI3-Based Perovskite Solar Cells Using Polyvinylcarbazole Passivation47
Tuning the Excitonic Properties of the 2D (PEA)2(MA)n−1PbnI3n+1 Perovskite Family via Quantum Confinement47
Advancing Physical Chemistry with Machine Learning47
Efficient Computation of Free Energy Contributions for Association Reactions of Large Molecules47
Quantum Dot Photocatalysts for Organic Transformations46
Real-Time Time-Dependent Nuclear−Electronic Orbital Approach: Dynamics beyond the Born–Oppenheimer Approximation46
Halide Perovskites for Memristive Data Storage and Artificial Synapses46
Barrier-Free Charge Separation Enabled by Electronic Polarization in High-Efficiency Non-fullerene Organic Solar Cells46
Molecular Nanomagnets as Qubits with Embedded Quantum-Error Correction46
Highly Efficient Near-Infrared Thermally Activated Delayed Fluorescence Molecules via Acceptor Tuning: Theoretical Molecular Design and Experimental Verification46
Band-Edge Orbital Engineering of Perovskite Semiconductors for Optoelectronic Applications46
Anisotropic Janus SiP2 Monolayer as a Photocatalyst for Water Splitting46
Size-Dependent Pt-TiO2 Strong Metal–Support Interaction46
Binding Interactions between Receptor-Binding Domain of Spike Protein and Human Angiotensin Converting Enzyme-2 in Omicron Variant45
Mn2+–Mn2+ Magnetic Coupling Effect on Photoluminescence Revealed by Photomagnetism in CsMnCl345
Achieving Purely Organic Room-Temperature Phosphorescence Mediated by a Host–Guest Charge Transfer State45
Photoprotecting Uracil by Coupling with Lossy Nanocavities45
Halide Perovskites for Resistive Switching Memory45
Advances and New Challenges to Bimolecular Reaction Dynamics Theory45
Excited-State Symmetry-Breaking Charge Separation Dynamics in Multibranched Perylene Diimide Molecules45
Quantitative Structure-Based Prediction of Electron Spin Decoherence in Organic Radicals45
Stabilization by Configurational Entropy of the Cu(II) Active Site during CO Oxidation on Mg0.2Co0.2Ni0.2Cu0.2Zn0.2O45
Revealing Excitonic Phonon Coupling in (PEA)2(MA)n−1PbnI3n+1 2D Layered Perovskites45
Correction to “Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation”44
Unraveling the Mechanism for Tuning the Fluorescence of Fluorescein Derivatives: The Role of the Conical Intersection and nπ* State44
Are Heptazine-Based Organic Light-Emitting Diode Chromophores Thermally Activated Delayed Fluorescence or Inverted Singlet–Triplet Systems?44
High-Throughput Computational Screening of Two-Dimensional Semiconductors44
Limits to Electrical Mobility in Lead-Halide Perovskite Semiconductors44
Equation-of-Motion Coupled-Cluster Theory to Model L-Edge X-ray Absorption and Photoelectron Spectra44
The Limit of Spin Lifetime in Solid-State Electronic Spins44
Theoretical Design of Functionalized Gold Nanoparticles as Antiviral Agents against Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2)44
Induction of Co2P Growth on a MXene (Ti3C2Tx)-Modified Self-Supporting Electrode for Efficient Overall Water Splitting44
Artificial Photosynthesis over Metal Halide Perovskites: Achievements, Challenges, and Prospects44
Visualizing Phase Boundaries with Electrogenerated Chemiluminescence44
Significant Impact of Exposed Facets on the BiVO4 Material Performance for Photocatalytic Water Splitting Reactions43
Liquid–Liquid Phase Separation of Tau Protein Is Encoded at the Monomeric Level43
Direct Observation of the Exciton Self-Trapping Process in CsCu2I3 Thin Films43
Polarized Fock States and the Dynamical Casimir Effect in Molecular Cavity Quantum Electrodynamics43
Insight into Adsorption Performance and Mechanism on Efficient Removal of Methylene Blue by Accordion-like V2CTx MXene43
Optimization of High-Entropy Alloy Catalyst for Ammonia Decomposition and Ammonia Synthesis43
ML-DTI: Mutual Learning Mechanism for Interpretable Drug–Target Interaction Prediction43
Universal Size-Dependent Stokes Shifts in Lead Halide Perovskite Nanocrystals43
Progress and Perspective on Carbon-Based Nanozymes for Peroxidase-like Applications43
Which Multi-Heme Protein Complex Transfers Electrons More Efficiently? Comparing MtrCAB from Shewanella with OmcS from Geobacter43
Toward Rational Design of Single-Atom Catalysts43
Photogenerated-Carrier Separation and Transfer in Two-Dimensional Janus Transition Metal Dichalcogenides and Graphene van der Waals Sandwich Heterojunction Photovoltaic Cells43
Understanding the Defect Properties of Quasi-2D Halide Perovskites for Photovoltaic Applications42
BaZrS3 Chalcogenide Perovskite Thin Films by H2S Sulfurization of Oxide Precursors42
Dual Role of Quantum Dots as Color Conversion Layer and Suppression of Input Light for Full-Color Micro-LED Displays42
Yttrium–Sodium Halides as Promising Solid-State Electrolytes with High Ionic Conductivity and Stability for Na-Ion Batteries42
Recent Advances and Applications of Inorganic Electrides42
A Hydrogenated Metal Oxide with Full Solar Spectrum Absorption for Highly Efficient Photothermal Water Evaporation42
Direct Evidence of Visible Light-Induced Homolysis in Chlorobis(2,9-dimethyl-1,10-phenanthroline)copper(II)42
Aggregation-Enhanced Thermally Activated Delayed Fluorescence Efficiency for Two-Coordinate Carbene–Metal–Amide Complexes: A QM/MM Study42
Effect of Composition on the Spin Relaxation of Lead Halide Perovskites42
Computational Insights into the Conformational Accessibility and Binding Strength of SARS-CoV-2 Spike Protein to Human Angiotensin-Converting Enzyme 242
The DFT-ReaxFF Hybrid Reactive Dynamics Method with Application to the Reductive Decomposition Reaction of the TFSI and DOL Electrolyte at a Lithium–Metal Anode Surface41
Double Hangman Iron Porphyrin and the Effect of Electrostatic Nonbonding Interactions on Carbon Dioxide Reduction41
Accuracy of Molecular Simulation-Based Predictions of koff Values: A Metadynamics Study41
Band Alignment in Two-Dimensional Halide Perovskite Heterostructures: Type I or Type II?41
Bimetallic Phosphides for Hybrid Supercapacitors41
Machine Learning: A New Paradigm in Computational Electrocatalysis41
Significant Enhancement of Illumination Stability of Nonfullerene Organic Solar Cells via an Aqueous Polyethylenimine Modification41
Unveiling Synergistic Effects of Interstitial Boron in Palladium-Based Nanocatalysts for Ethanol Oxidation Electrocatalysis41
High-Stable X-ray Imaging from All-Inorganic Perovskite Nanocrystals under a High Dose Radiation41
Role of Cavity Losses on Nonadiabatic Couplings and Dynamics in Polaritonic Chemistry41
2D–3D Cs2PbI2Cl2–CsPbI2.5Br0.5 Mixed-Dimensional Films for All-Inorganic Perovskite Solar Cells with Enhanced Efficiency and Stability40
Combining Machine Learning Potential and Structure Prediction for Accelerated Materials Design and Discovery40
Coherent Electron Transport across a 3 nm Bioelectronic Junction Made of Multi-Heme Proteins40
Refining the Negative Differential Resistance Effect in a TiOx-Based Memristor40
Single-Protein Collapse Determines Phase Equilibria of a Biological Condensate40
Photoinduced Dynamics of Charge Carriers in Metal Halide Perovskites from an Atomistic Perspective40
Electric Field-Modulated Magnetic Phase Transition in van der Waals CrI3 Bilayers40
Large Organic Cations in Quasi-2D Perovskites for High-Performance Light-Emitting Diodes40
Universal Machine Learning Interatomic Potentials: Surveying Solid Electrolytes40
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